About N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 89434989) has the molecular formula C34H31FN4O3S
and a molecular weight of 594.71 g/mol. Its IUPAC name is N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide |
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| PubChem CID | 89434989 |
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| Molecular Formula | C34H31FN4O3S |
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| Molecular Weight | 594.71 g/mol |
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| Exact Mass | 594.21 |
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| IUPAC Name | N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide |
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| SMILES | C=C(N)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(C)c(-c4cc5ccccc5n4CC)n3)cc12 |
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| InChI | InChI=1S/C34H31FN4O3S/c1-6-39-28-10-8-7-9-23(28)17-30(39)33-20(2)11-16-27(37-33)25-18-26-31(19-29(25)38(4)43(5,40)41)42-34(32(26)21(3)36)22-12-14-24(35)15-13-22/h7-19H,3,6,36H2,1-2,4-5H3 |
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| InChIKey | RWIMKQKOJQDNTI-UHFFFAOYSA-N |
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| XLogP | 7.58 |
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| TPSA | 94.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.71 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 89434989) is N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is C=C(N)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(C)c(-c4cc5ccccc5n4CC)n3)cc12.
What is the InChIKey of N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is RWIMKQKOJQDNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O3S/c1-6-39-28-10-8-7-9-23(28)17-30(39)33-20(2)11-16-27(37-33)25-18-26-31(19-29(25)38(4)43(5,40)41)42-34(32(26)21(3)36)22-12-14-24(35)15-13-22/h7-19H,3,6,36H2,1-2,4-5H3.
What are the key properties of N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 594.71 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-aminoethenyl)-5-[6-(1-ethylindol-2-yl)-5-methyl-2-pyridinyl]-2-(4-fluorophenyl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 89434989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).